University of Oulu

Marchenko, T., Goldsztejn, G., Jänkälä, K., Travnikova, O., Journel, L., Guillemin, R., Sisourat, N., Céolin, D., Žitnik, M., Kavčič, M., Bučar, K., Mihelič, A., de Miranda, B., Ismail, I., Lago, A., Gel’mukhanov, F., Püttner, R., Piancastelli, M., Simon, M. (2017) Potential Energy Surface Reconstruction and Lifetime Determination of Molecular Double-Core-Hole States in the Hard X-Ray Regime. Physical Review Letters, 119 (13), 133001. doi:10.1103/PhysRevLett.119.133001

Potential energy surface reconstruction and lifetime determination of molecular double-core-hole states in the hard x-ray regime

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Author: Marchenko, T.1,2; Goldsztejn, G.1,3; Jänkälä, K.4;
Organizations: 1Sorbonne Universités, UPMC Univ Paris 06, CNRS, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, F-75005 Paris, France
2Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex, France
3Max-Born-Institut, Max-Born-Straße 2A, 12489 Berlin, Germany
4Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
5Jožef Stefan Institute, SI-1001 Ljubljana, Slovenia
6Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), 09210-580 Santo André, SP, Brazil
7Theoretical Chemistry & Biology, School of Biotechnology, Royal Institute of Technology, SE-106 91 Stockholm, Sweden
8Institute of Nanotechnology, Spectroscopy and Quantum Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia
9Fachbereich Physik, Freie Universität Berlin, D-14195 Berlin, Germany
10Department of Physics and Astronomy, Uppsala University, PO Box 516, SE-751 20 Uppsala, Sweden
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 0.4 MB)
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Language: English
Published: American Physical Society, 2017
Publish Date: 2018-04-03


A combination of resonant inelastic x-ray scattering and resonant Auger spectroscopy provides complementary information on the dynamic response of resonantly excited molecules. This is exemplified for CH₃I, for which we reconstruct the potential energy surface of the dissociative I 3d⁻² double-core-hole state and determine its lifetime. The proposed method holds a strong potential for monitoring the hard x-ray induced electron and nuclear dynamic response of core-excited molecules containing heavy elements, where ab initio calculations of potential energy surfaces and lifetimes remain challenging.

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Series: Physical review letters
ISSN: 0031-9007
ISSN-E: 1079-7114
ISSN-L: 0031-9007
Volume: 119
Issue: 13
Article number: 133001
DOI: 10.1103/PhysRevLett.119.133001
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: T. M. acknowledges support of Agence Nationale de la Recherche, project ATTOMEMUCHO (ANR-16-CE30-0001). A. F. L. thanks Coordenação de Aperfeiçoamento de Pessoal de Nível Superior-Brazil for the support. F. G. acknowledges support within the Swedish Research Council (VR) and the State contract of the Russian Federation Ministry of Education and Science for Siberian Federal University for scientific research in 2017–2019 (Project 3.2662.2017).
Copyright information: © 2017 American Physical Society.